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IBS-ZINC05355006

 MMsINC code: MMs01944525
Type: Neutral
Formula: C21H15N3O3S
SMILES:   s1c2c(nc1-c1ncccc1C(=O)NCc1cc3OCOc3cc1)cccc2
InChI:   InChI=1/C21H15N3O3S/c25-20(23-11-13-7-8-16-17(10-13)27-12-26-16)14-4-3-9-22-19(14)21-24-15-5-1-2-6-18(15)28-21/h1-10H,11-12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -5.33544  SlogP: 4.2834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582922  Sterimol/B1: 2.39715  Sterimol/B2: 3.41775  Sterimol/B3: 4.26018
  Sterimol/B4: 9.92604  Sterimol/L: 18.1497 
 
 Surface and Volume Properties
  Accessible surface: 640.622  Positive charged surface: 388.053  Negative charged surface: 252.569  Volume: 344.875
  Hydrophobic surface: 523.642  Hydrophilic surface: 116.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.